GENERAL INFO

Title: /1-(4-triphluoromethanephenyl)ethanol 1-(4-triphluoromethanephenyl)ethanol_charge_0_spin_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432560
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H9F3O
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -722.709338694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2343 1.7313 0.3194 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6288 -76.5069 -75.0090 -18.9198 8.3174 -0.5296

JOB |

Energies

Energy Value Units
SCF Done: -722.709338694 Eh
Zero-point correction 0.162505 Eh
Thermal correction to Energy 0.174723 Eh
Thermal correction to Enthalpy 0.175667 Eh
Thermal correction to Gibbs Free Energy 0.122731 Eh
Sum of electronic and zero-point Energies -722.546834 Eh
Sum of electronic and thermal Energies -722.534616 Eh
Sum of electronic and thermal Enthalpies -722.533672 Eh
Sum of electronic and thermal Free Energies -722.586607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2343 1.7313 0.3194 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6288 -76.5069 -75.0090 -18.9198 8.3174 -0.5296

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